13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C18H15F2N3O3S — CID 91632612

IUPAC13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C18H15F2N3O3S/c1-11-8-12(19)2-4-16(11)27(25,26)22-7-6-15-14(10-22)18(24)23-9-13(20)3-5-17(23)21-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyCXKPNTBIXNAWNH-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.03
Rot. Bonds2

About 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632612) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632612
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C18H15F2N3O3S/c1-11-8-12(19)2-4-16(11)27(25,26)22-7-6-15-14(10-22)18(24)23-9-13(20)3-5-17(23)21-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyCXKPNTBIXNAWNH-UHFFFAOYSA-N
XLogP2.03
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632612) is 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1cc(F)ccc1S(=O)(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is CXKPNTBIXNAWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-11-8-12(19)2-4-16(11)27(25,26)22-7-6-15-14(10-22)18(24)23-9-13(20)3-5-17(23)21-15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 391.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-(4-fluoro-2-methylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).